(Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide

C23H18N4O3 — CID 108852928

IUPAC(Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O3/c24-15-19(23(28)26-20-11-13-21(14-12-20)27(29)30)16-25-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,16,22,25H,(H,26,28)/b19-16-
InChIKeyVKMSWEAKPJXYEP-MNDPQUGUSA-N
MW398.42 g/mol
LogP4.32
Rot. Bonds7

About (Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide

(Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 108852928) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is (Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
PubChem CID108852928
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name(Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O3/c24-15-19(23(28)26-20-11-13-21(14-12-20)27(29)30)16-25-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,16,22,25H,(H,26,28)/b19-16-
InChIKeyVKMSWEAKPJXYEP-MNDPQUGUSA-N
XLogP4.32
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852885
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852916
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide
CID 108853155
(Z)-3-(benzhydrylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858894
(Z)-2-cyano-N-(4-methylphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108817232
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853127
(Z)-3-(benzhydrylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825063
4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819097
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide (CID 108852928) is (Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide is N#C/C(=C/NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is VKMSWEAKPJXYEP-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H18N4O3/c24-15-19(23(28)26-20-11-13-21(14-12-20)27(29)30)16-25-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,16,22,25H,(H,26,28)/b19-16-.
What are the key properties of (Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide?
(Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 398.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108852928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).